iiinova — where your digital self keeps evolving

Cédric Bouysset @cedric.bouysset.net · 13/02/2026

So the AI agent that tried to publicly shame one of the matplotlib maintainers for closing his PR happens to also open PRs in rdkit, openbabel, pyscf, and other compchem libraries... Oh dear

150

Cédric Bouysset @cedric.bouysset.net · 21/12/2025

Mols2grid 2.2.0 is out with full Marimo support 🎅 Huge thanks to @n283t.bsky.social for the contribution! See this for an example linking mols2grid selections with marimo's UI table: github.com/cbouy/mols2g... N283T: x.com/tbsng_ktkm0923

2193

Reposted by Cédric Bouysset

CCDC Cambridge @ccdc.cam.ac.uk · 06/08/2025

David Errington and Cédric Bouysset @recursionpharma.bsky.social recently published a study that challenges the current benchmarks in protein–ligand pose prediction. Register for the upcoming webinar to learn more: attendee.gotowebinar.com/register/599... ⌛9th Sept - 15:00 (BST) #DrugDiscovery

User Webinar: Improving Pose Prediction Models for Drug Discovery. Join us for an insightful webinar with David Errington and Cedric Bouysset from Recursion, the authors of a recent study that challenges the current benchmarks in protein-ligand pose prediction.

002

Cédric Bouysset @cedric.bouysset.net · 21/05/2025

Our work “Assessing interaction recovery of predicted protein-ligand poses” with David Errington, @cschneider.bsky.social and @fdreyer.bsky.social, previously presented at NeurIPS, is now published in the Journal of Cheminformatics! 🎉 Check out the full paper here: rdcu.be/emKgd

rdcu.be

Assessing interaction recovery of predicted protein-ligand poses

121

Reposted by Cédric Bouysset

MDAnalysis @mdanalysis.bsky.social · 20/05/2025

#mdaUGM2025 is officially happening! Abstracts and travel bursary applications are being accepted from now until the July 15, 2025 deadline: www.mdanalysis.org/2025/04/13/u.... 🗓️ November 9-11, 2025 📍Tempe, Arizona, USA (and online) #open-source-software #molecular #simulations #streaming

1103

Reposted by Cédric Bouysset

Daniel Probst @skepteis.bsky.social · 14/03/2025

We're offering a fully funded PhD at the intersection of ML/AI and the natural sciences with a focus on sustainability and chemistry. You'll work at WUR in the Netherlands, ranked #3 in environ. sciences, #1 in agricultural science, #38 in life sciences (QS). Apply here: www.wur.nl/nl/vacature/...

Photo of the inside of a university building at WUR, it looks like a mix of a greenhouse with offices that have balconies.

03325

Cédric Bouysset @cedric.bouysset.net · 04/03/2025

Happy to share that I'll be once again mentoring Google Summer of Code applicants with MDAnalysis 🤠 This year, alongside pure-MDAnalysis projects, we have collaborative projects on MolecularNodes, WESTPA... and 3 projects ideas for ProLIF ✨ More info in the post below 👇

020

Reposted by Cédric Bouysset

Daniel Probst @skepteis.bsky.social · 02/12/2024

Here's a first: I'm hiring a PhD student. If you have (or know someone who has) a strong background and interest in computational (bio)chemistry or computer science (especially 3D computer vision), let's work together 😊 www.wur.nl/nl/vacature/...

wur.nl

PhD student - Machine learning in bio- and cheminformatics

04322